N-Benzyladriamycin hydrochloride

HCID 153283

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Basic information

CAS: 70844-18-7
Standard SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1.Cl
InChIKey: UEXVZJBBJFUYQV-KYSSLBBXSA-N
Molecular formula: C34H36ClNO11
Average molar mass: 670.1 g/mol
Monoisotopic mass: 669.1976887

Names & identifiers

Preferred name: N-Benzyladriamycin hydrochloride
IUPAC: (7S,9S)-7-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

Names & synonyms

N-Benzyladriamycin hydrochlorideN-Benzyladriamycin HCl5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, hydrochloride, (8S-cis)-CHEMBL3248003NSC 269433

Database identifiers

CAS: 70844-18-7
PubChem CID: 153283
ChEMBL: CHEMBL3248003

Properties

Computed structural properties

Topological polar surface area: 192 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 47
Formal charge: 0
Complexity: 1,130

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